1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase ID: 745987
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H22FN3O2/c1-12-16(13(2)22-19(25)21-12)9-10-18(24)23-11-3-4-17(23)14-5-7-15(20)8-6-14/h5-8,17H,3-4,9-11H2,1-2H3,(H,21,22,25)
• InChIKey: ZPFHKQFFHZPSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• Synonyms: 5-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7431557
• LogD (pH = 7.4): 2.743162
• Log P: 2.7431626
• Molar Refractivity: 93.3966 cm^3
• Polarizability: 35.32248 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.52
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4